[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate

C11H13N3O4 — CID 87823173

IUPAC[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)c1ccccc1O
InChIInChI=1S/C11H13N3O4/c1-14(11(12)13)6-9(16)18-10(17)7-4-2-3-5-8(7)15/h2-5,15H,6H2,1H3,(H3,12,13)
InChIKeyIZPWDHIXNPYQMW-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.10
Rot. Bonds3

About [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate

[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate (PubChem CID 87823173) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate
PubChem CID87823173
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)c1ccccc1O
InChIInChI=1S/C11H13N3O4/c1-14(11(12)13)6-9(16)18-10(17)7-4-2-3-5-8(7)15/h2-5,15H,6H2,1H3,(H3,12,13)
InChIKeyIZPWDHIXNPYQMW-UHFFFAOYSA-N
XLogP-0.10
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
CID 123444259
ethyl 2-[(2-hydroxybenzoyl)-methylamino]acetate
CID 60584835
1-carbamimidoylguanidine;methyl 2-hydroxybenzoate
CID 176546663
[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 69406920
[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 168759070
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
CID 174865772
[2-[carbamimidoyl(methyl)amino]acetyl]oxyphosphonamidic acid
CID 130231779
sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
CID 174417342
3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
CID 163374484
disodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate
CID 174547167
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318

Frequently Asked Questions

What is the IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate?
The IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate (CID 87823173) is [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate is [H]/N=C(\N)N(C)CC(=O)OC(=O)c1ccccc1O.
What is the InChIKey of [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate?
The InChIKey is IZPWDHIXNPYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-14(11(12)13)6-9(16)18-10(17)7-4-2-3-5-8(7)15/h2-5,15H,6H2,1H3,(H3,12,13).
What are the key properties of [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate?
[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate has a molecular weight of 251.24 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate is sourced from PubChem (CID 87823173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).